MMsINC Database Search


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MMsINC code: MMs03507217

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(CCOCCO)c1ccc(cc1)C(C)c1ccccc1

InChI:

InChI=1/C18H22O3/c1-15(16-5-3-2-4-6-16)17-7-9-18(10-8-17)21-14-13-20-12-11-19/h2-10,15,19H,11-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9331 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -4.00696	SlogP: 3.2261	Reactive groups: 0

Topological Properties
Globularity: 0.0673112	Sterimol/B1: 2.19584	Sterimol/B2: 2.32312	Sterimol/B3: 5.26449
Sterimol/B4: 6.13485	Sterimol/L: 17.5806

Surface and Volume Properties
Accessible surface: 589.732	Positive charged surface: 411.027	Negative charged surface: 178.705	Volume: 296.5
Hydrophobic surface: 510.011	Hydrophilic surface: 79.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.